300
  Mrv0541 02231216512D          

 15 15  0  0  0  0            999 V2000
    1.7649    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.3053    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03306

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(C=O)=C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)

> <INCHI_KEY>
CGEZBCISRKFHLZ-UHFFFAOYSA-N

> <FORMULA>
C8H9O6P

> <MOLECULAR_WEIGHT>
232.1272

> <EXACT_MASS>
232.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8447307077540032

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095424906460416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-formyl-6-methoxyphenoxy)phosphonic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.5706464276666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.565384371998051

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.591113432614765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912925616705689

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
51.959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03306

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78300

$$$$